2-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-3-propyl-1,2-dihydroquinazolin-4-one

C25H25N3O5 — CID 2888394

About 2-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-3-propyl-1,2-dihydroquinazolin-4-one

2-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-3-propyl-1,2-dihydroquinazolin-4-one (PubChem CID 2888394) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is 2-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-3-propyl-1,2-dihydroquinazolin-4-one.

Molecular Properties

• Compound Name: 2-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-3-propyl-1,2-dihydroquinazolin-4-one
• PubChem CID: 2888394
• Molecular Formula: C25H25N3O5
• Molecular Weight: 447.49 g/mol
• Exact Mass: 447.18
• IUPAC Name: 2-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-3-propyl-1,2-dihydroquinazolin-4-one
• SMILES: CCCN1C(=O)c2ccccc2NC1c1ccc(OC)c(COc2ccc([N+](=O)[O-])cc2)c1
• InChI: InChI=1S/C25H25N3O5/c1-3-14-27-24(26-22-7-5-4-6-21(22)25(27)29)17-8-13-23(32-2)18(15-17)16-33-20-11-9-19(10-12-20)28(30)31/h4-13,15,24,26H,3,14,16H2,1-2H3
• InChIKey: BZISGYMOSKXVAH-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 93.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.49
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-3-propyl-1,2-dihydroquinazolin-4-one?

The IUPAC name of 2-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-3-propyl-1,2-dihydroquinazolin-4-one (CID 2888394) is 2-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-3-propyl-1,2-dihydroquinazolin-4-one.

What is the SMILES notation for 2-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-3-propyl-1,2-dihydroquinazolin-4-one?

The canonical SMILES for 2-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-3-propyl-1,2-dihydroquinazolin-4-one is CCCN1C(=O)c2ccccc2NC1c1ccc(OC)c(COc2ccc([N+](=O)[O-])cc2)c1.

What is the InChIKey of 2-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-3-propyl-1,2-dihydroquinazolin-4-one?

The InChIKey is BZISGYMOSKXVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-3-14-27-24(26-22-7-5-4-6-21(22)25(27)29)17-8-13-23(32-2)18(15-17)16-33-20-11-9-19(10-12-20)28(30)31/h4-13,15,24,26H,3,14,16H2,1-2H3.

What are the key properties of 2-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-3-propyl-1,2-dihydroquinazolin-4-one?

2-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-3-propyl-1,2-dihydroquinazolin-4-one has a molecular weight of 447.49 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-3-propyl-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 2888394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).